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At least 1,297 records · Page 72

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DOE OSTI2019

Molecular Architecture Directs Linear–Bottlebrush–Linear Triblock Copolymers to Self-Assemble to Soft Reprocessable Elastomers

Linear–bottlebrush–linear (LBBL) triblock copolymers represent an emerging system for creating multifunctional nanostructures. Their self-assembly depends on molecular architecture but remains poorly explored. We synthesize polystyrene- block -bottlebrush polydimethylsiloxane- block -polystyrene triblock copolymers with controlled molecular architecture and use them as a model system to study the self-assembly of LBBL polymers. Unlike classical stiff rod-flexible linear block copolymers that are prone to form highly ordered nanostructures such as lamellae, at small weight fractions of the linear blocks, LBBL polymers self-assemble to a disordered sphere phase, regardless of the bottlebrush stiffness. Microscopically, characteristic lengths increase with the bottlebrush stiffness by a power of 2/3, which is captured by a scaling analysis. Macroscopically, the formed nanostructures are ultrasoft, reprocessable elastomers with shear moduli of about 1 kPa, two orders of magnitude lower than that of conventional polydimethylsiloxane elastomers. Our results provide insights on exploiting the self-assembly of LBBL polymers to create soft functional nanostructures.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Ultrafast vibrational dynamics of a trigonal planar anionic probe in ionic liquids (ILs): A two-dimensional infrared (2DIR) spectroscopic investigation

A major impediment limiting the widespread application of ionic liquids (ILs) is their high shear viscosity. Incorporation of a tricyanomethanide (TCM - ) anion in ILs leads to low shear viscosity and improvement of several characteristics suitable for large scale applications. However, properties including interactions of TCM - with the local environment and dynamics of TCM - have not been thoroughly investigated. Herein, we have studied the ultrafast dynamics of TCM - in several imidazolium ILs using linear IR and two-dimensional infrared spectroscopy techniques. The spectral diffusion dynamics of the CN stretching modes of TCM - in all ILs exhibit a nonexponential behavior with a short time component of ~2 ps and a long time component spanning ~9 ps to 14 ps. The TCM - vibrational probe reports a significantly faster relaxation of ILs compared to those observed previously using linear vibrational probes, such as thiocyanate and selenocyanate. Our results indicate a rapid relaxation of the local ion-cage structure embedding the vibrational probe in the ILs. The faster relaxation suggests that the lifetime of the local ion-cage structure decreases in the presence of TCM - in the ILs. Linear IR spectroscopic results show that the hydrogen-bonding interaction between TCM - and imidazolium cations in ILs is much weaker. Shorter ion-cage lifetimes together with weaker hydrogen-bonding interactions account for the low shear viscosity of TCM - based ILs compared to commonly used ILs. In addition, this work demonstrates that TCM - can be used as a potential vibrational reporter to study the structure and dynamics of ILs and other molecular systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Modeling of injected current stream-induced 3D perturbations in local helicity injection plasmas

Solenoid-free tokamak startup techniques are essential for spherical tokamaks and offer a pathway to cost reduction and design simplification in fusion energy systems. Local helicity injection (LHI) is one such approach, employing compact edge current sources to drive open field line current that initiates and sustains tokamak plasmas. The recently commissioned Pegasus-III Experiment provides a platform for advancing this and other solenoid-free startup methods. This study investigates the effect of LHI on magnetic topology in Pegasus-III plasmas. A helical filament model represents the injected current, and the linear plasma response to its three-dimensional field is calculated with M3D-C1. Poincaré mapping reveals substantial flux surface degradation in all modeled cases. The onset of overlapping magnetic structures and large-scale surface deformation begins near Ψ N ≈ 0.37, indicating a broad region of perturbed topology extending toward the edge. In rotating plasmas, both single-fluid and two-fluid models exhibit partial screening of the n = 1 perturbation, with two-fluid calculations showing stronger suppression near the edge. In contrast, the absence of rotation leads to strong resonant field amplification in the single-fluid case, while the two-fluid case with zero electron rotation mitigates this amplification and preserves edge screening. Magnetic probe measurements indicate that modeling the stream with spatial spreading—representing distributed current and/or oscillatory motion—better reproduces measured magnetic power profiles than a rigid filament model. The results underscore the role of rotation and two-fluid physics in screening stream perturbations and point to plasma flow measurements and refined stream models as key steps toward improving predictive fidelity.

Schaefer, Carolyn E. [Univ. of Wisconsin, Madison,↗

DOE OSTI2020

Optical conductivity of the type-II Weyl semimetal TaIrTe 4

TaIrTe4 is an example of a candidate Weyl type-II semimetal with a minimal possible number of Weyl nodes. Four nodes are reported to exist a single plane in k-space. The existence of a conical dispersion linked to Weyl nodes has yet to be shown experimentally. Here we use optical spectroscopy as a probe of the band structure on a low-energy scale. Studying optical conductivity allows us to probe intraband and interband transitions with zero momentum. In TaIrTe 4 , we observe a narrow Drude contribution and an interband conductivity that may be consistent with a tilted linear band dispersion up to 40 meV. The interband conductivity allows us to establish the effective parameters of the conical dispersion; effective velocity v = 1.1 · 10 4 m/s and tilt γ = 0.37. The transport data, Seebeck and Hall coefficients, are qualitatively consistent with conical features in the band structure. Quantitative disagreement may be linked to the multiband nature of TaIrTe 4 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Guided Mode Evolution and Ionization Injection in Meter-Scale Multi-GeV Laser Wakefield Accelerators

Here, we show that multi-GeV laser wakefield electron accelerators in meter-scale, low density hydrodynamic plasma waveguides operate in a new nonlinear propagation regime dominated by sustained beating of lowest order modes of the ponderomotively modified channel; this occurs whether or not the injected pulse is linearly matched to the guide. For a continuously doped gas jet, this emergent mode beating effect leads to axially modulated enhancement of ionization injection and a multi-GeV energy spectrum of multiple quasimonoenergetic peaks; the same process in a locally doped jet produces single multi-GeV peaks with <10% energy spread. A three-stage model of drive laser pulse evolution and ionization injection characterizes the beating effect and explains our experimental results.

43 PARTICLE ACCELERATORS↗

DOE OSTI2023

Mapping nanocrystal orientations via scanning Laue diffraction microscopy for multi-peak Bragg coherent diffraction imaging

The recent commissioning of a movable monochromator at the 34-ID-C endstation of the Advanced Photon Source has vastly simplified the collection of Bragg coherent diffraction imaging (BCDI) data from multiple Bragg peaks of sub-micrometre scale samples. Laue patterns arising from the scattering of a polychromatic beam by arbitrarily oriented nanocrystals permit their crystal orientations to be computed, which are then used for locating and collecting several non-co-linear Bragg reflections. The volumetric six-component strain tensor is then constructed by combining the projected displacement fields that are imaged using each of the measured reflections via iterative phase retrieval algorithms. Complications arise when the sample is heterogeneous in composition and/or when multiple grains of a given lattice structure are simultaneously illuminated by the polychromatic beam. Here, a workflow is established for orienting and mapping nanocrystals on a substrate of a different material using scanning Laue diffraction microscopy. The capabilities of the developed algorithms and procedures with both synthetic and experimental data are demonstrated. The robustness is verified by comparing experimental texture maps obtained with Laue diffraction microscopy at the beamline with maps obtained from electron back-scattering diffraction measurements on the same patch of gold nanocrystals. Such tools provide reliable indexing for both isolated and densely distributed nanocrystals, which are challenging to image in three dimensions with other techniques.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

Improving Resiliency in Planning MW-Scale Medium and Heavy Duty EV Charging Stations Considering TSCOTS Optimization

Electrification of heavy-duty (HD) vehicles marks an important milestone and technical challenge in the electric vehicle (EV) industry and the public grid. However, implementing EV charging at this scale will necessitate that traditional truck stops be updated with EV charging infrastructure that could represent 10's of MW in electricity consumption. Furthermore, as the transportation sector is represented as critical infrastructure, supporting resiliency considerations in EV charging infrastructure will be critical. This paper proposes an optimization-based approach for optimally designing a MW-scale microgrid charging network. This approach transforms conventional designed truck stops into a reliable HDEV charging stations capable of overnight slow charging and 30-minute to 1 hour fast charging. Using a mixed-integer linear program formulation blending capacity planning and reliability constraints, an optimal network configuration can be solved for a proposed EV charging station that includes photovoltaic and battery energy storage capabilities.

Ponce, Moises [University of Tennessee, Knoxville ↗

DOE OSTI2020

Profiles of upcoming HPC Applications and their Impact on Reservation Strategies

With the expected convergence between HPC, BigData and AI, new applications with different profiles are coming to HPC infrastructures. Here, we aim at better understanding the features and needs of these applications in order to be able to run them efficiently on HPC platforms. The approach followed is bottom-up: we study thoroughly an emerging application from the neuroscience community (SLANT) to understand its behavior. Based on these observations, we derive a generic, yet simple, application model (namely, a linear sequence of stochastic jobs). We expect this model to be representative for a large set of upcoming applications that require the computational power of HPC clusters without fitting the typical behavior of large-scale traditional applications. In a second step, we show how one can manipulate this generic model in a scheduling framework. Specifically we consider the problem of making reservations (both time and memory) for an execution on an HPC platform. We derive solutions using the model of the first step of this work. We experimentally show the robustness of the model, even with very few data or with another application, to generate the model, and provide performance gains with regards to standard and more recent approaches used in the neuroscience community.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

The Cross-sectional and Longitudinal Association Between Thyroid Function and Depression: A Population-Based Study

Abstract Context An association of thyroid function with mood disorders has been widely suggested, but very few studies have examined this association longitudinally. Objective We assessed the cross-sectional and longitudinal association between thyroid function and depression in a population-based cohort. Methods A total of 9471 individuals were included in cross-sectional analyses, of whom 8366 had longitudinal data. At baseline, we assessed thyroid function using serum samples (thyrotropin [TSH], free thyroxine (FT4), and thyroid peroxidase antibodies) and depressive symptoms using the Centre for Epidemiologic Studies Depression (CES-D) scale. Incident depressive events (n = 1366) were continuously followed up with the CES-D and clinical interviews. We analyzed the cross-sectional association of thyroid function and thyroid disease with depressive symptoms using linear and logistic regression, and the longitudinal association with Cox proportional hazard models for depressive events. Results Lower TSH levels and lower and higher FT4 levels were cross-sectionally associated with more depressive symptoms with a B value of −0.07 per 1 unit increase of natural log-transformed TSH (95% CI −0.11; −0.04). Furthermore, hypothyroidism was cross-sectionally associated with less depressive symptoms and hyperthyroidism with more depressive symptoms. Longitudinally, there was a U-shaped association between FT4 and incident depressive events but only in euthyroid participants. Conclusion We show a cross-sectional association between thyroid (dys)function with depressive symptoms, and a U-shaped association between FT4 and incident depressive events in euthyroid individuals. Our findings suggest an association of thyroid function with the risk of developing depression, albeit small. Reverse causation and additional underlying factors may also contribute to the association.

Roa Dueñas, Oscar Hernando (ORCID:0000000207522261↗

DOE OSTI2022

Multiscale analysis in solids with unseparated scales: fine-scale recovery, error estimation, and coarse-scale adaptivity

There are several engineering applications in which the assumptions of homogenization and scale separation may be violated, in particular, for metallic structures constructed through additive manufacturing. Instead of resorting to direct numerical simulation of the macroscale system with an embedded fine scale, an alternative approach is to use an approximate macroscale constitutive model, but then estimate the model-form error using a posteriori error estimation techniques and subsequently adapt the macroscale model to reduce the error for a given boundary value problem and quantity of interest. Here, we investigate this approach to multiscale analysis in solids with unseparated scales using the example of an additively manufactured metallic structure consisting of a polycrystalline microstructure that is neither periodic nor statistically homogeneous. As a first step to the general nonlinear case, we focus here on linear elasticity in which each grain within the polycrystal is linear elastic but anisotropic.

42 ENGINEERING↗

DOE OSTI2024

IDAES-PSE 2.5.0 Release

AS↗

DOE OSTI2024

IDAES-PSE 2.6.0 Release

The Institute for the Design of Advanced Energy Systems (IDAES) Integrated Platform is a versatile computational environment offering extensive process systems engineering (PSE) capabilities for optimizing the design and operation of complex, interacting technologies and systems. IDAES enables users to efficiently search vast, complex design spaces to discover the lowest cost solutions while supporting the full process modeling lifecycle, from conceptual design to dynamic optimization and control. The extensible, open platform empowers users to create models of novel processes and rapidly develop custom analyses, workflows, and end-user applications. IDAES-PSE 2.6.0 Release Highlights Upcoming Changes IDAES will be switching to the new Pyomo solver interface in the next release. Whilst this will hopefully be a smooth transition for most users, there are a few important changes to be aware of. The new solver interface uses a different version of the IPOPT writer (“ipopt_v2”) and thus any custom configuration options you might have set for IPOPT will not carry over and will need to be reset. By default, the new Pyomo linear presolver will be activated with ipopt_v2. Whilst are working to identify any bugs in the presolver, it is possible that some edge cases will remain. IDAES will begin deploying a new set of scaling tools and APIs over the next few releases that make use of the new solver writers. The old scaling tools and APIs will remain for backward compatibility but will begin to be deprecated. New Models, Tools and Features New Intersphinx extension automatically linking Jupyter notebook examples to project documentation New end-to-end diagnostics example demonstrated on a real problem New complementarity formulation for VLE with cubic equations of state, backward compatibility for old formulation New solver interface with presolve (ipopt_v2) in support of upcoming changes to the initialization and APIs methods, with default set to ipopt to maintain backwards compatibility; this will deprecate once all examples have been updated New forecaster and parameterized bidder methods within grid integration library Updated surrogates API and examples to support Keras 3, with backwards compatibility for older formats such as TensorFlow SavedModel (TFSM) Updated costing base dictionary to include the 2023 cost year index value Updated ProcessBlock to include information on the constructing block class Updated Flowsheet Visualizer to allow visualize() method to return value and functions Bug Fixes Fixed bug in the Modular Property Framework that would cause errors when trying to use phase-based material balances with phase equilibria. Fixed bug in Modular Properties Framework that caused errors when initializing models with non-vapor-liquid phase equilibria. Fixed typos flagged by June update to crate-ci/typos and removed DMF-related exceptions Minor corrections of units of measurement handling in power plant waste/transport costing expressions, control volume material holdup expressions, and BTX property package parameters Fixed throwing >7500 numpy deprecation warnings by replacing scalar value assignment with element extraction and item iteration calls Testing and Robustness Migrated slow tests (>10s) to integration, impacting test coverage but also yielding a nearly 30% decrease in local test runtime Pinned pint to avoid issues with older supported Python versions Pinned codecov versions to avoid tokenless upload behavior with latest version Bumped extensions to version 3.4.2 to allow pointing to non-standard install location Deprecations and Removals Python 3.8 is no longer supported. The supported Python versions are 3.9 through 3.12 The Data Management Framework (DMF) is no longer supported. Importing idaes.core.dmf will cause a deprecation warning to be displayed until the next release The SOFC Keras surrogates have been removed. The current version of the SOFC surrogate model in the examples repository is a PySMO Kriging model.

AS↗

DOE OSTI2022

HFTS-2 (Final Report)

This report delves into the research program, identified tasks, various studies, observations, results, and conclusions under the Hydraulic Fracturing Test Site (HFTS-2) project. This test site is located in Loving County close to the Texas, New Mexico border. The program targeted the Wolfcamp formation in Delaware Basin. The aim of the project was to improve our understanding of hydraulic fracturing processes to not only optimize unconventional resource development in US Basins but to minimize environmental footprint as well. Various new diagnostic technologies were demonstrated at this site, including distributed acoustic microseismic, high resolution strain using Rayleigh frequency band (DSS-RFS), and in-fill proppant logging tool. Significant conclusions from this study include: 1) lateral and vertical fracture growth mapping as well as proppant transport behavior, 2) Use of DSS-RFS as a diagnostic tool to understand cluster level behavior, 3) Validation of proppant log, both at core scale as well as in-fill well implementation, and 4) New modeling tools to map far-field strain response using distributed strain sensing data. Specifically, far-field fracture distribution is influenced by linear fracture corridors defined by the stress-state as well as clustering behavior influenced by spatio-temporal effects. Depletion impacts on new stimulation was demonstrated and technically quantified. Significant vertical fracture height growth was observed. However, our understanding is limited by available gauge data availability. Numerical strain modeling techniques have been developed and demonstrated to help understand observed strain response behavior. Finally, proppant log has been further validated as a useful tool to map propped zones within the SRV. It has also shown very strong correlation with observed drawdown behavior at this test site. This report will detail many of these studies as well as technical results and conclusions from said studies. These include general subsurface characterization work, completion designs as implemented, studies looking at fracture geometry, high resolution microseismic study including source mechanisms, advanced DSS-RFS studies including drainage characterization, core characterization results, proppant analysis (core and in-fill child well), geochemistry, etc.

02 PETROLEUM↗

DOE OSTI2019

Stabilization of Switched Systems on Non Uniform Time Domain with Dwell Time

In this paper, we will present new stability conditions for a special class of linear switched systems, that evolves on non-uniform time domain. The considered systems switches between continuous-time subsystems on intervals with variable lengths and discrete-time subsystems with variable step sizes. Time scale theory is introduced to derive conditions for exponential stability of this special class of switched systems by using the dwell time approach. The conditions are based on the existence of a Lyapunov function which is non-increasing at the switching instants. This shown that this class of switched systems can be stabilized if the dwell time of each continuous-time subsystem is greater than some bound, and if the gap of the discrete-time subsystem is bounded by some specific values. Numerical examples are presented to show the effectiveness of the proposed scheme.

Taousser, Fatima Zohra↗

DOE OSTI2019

Distributed biomass supply chain cost optimization to evaluate multiple feedstocks for a biorefinery

Conventional practices of siting all biomass preprocessing operations at the biorefinery is widely believed to be the most cost-effective solution for feedstock supply because of economies of scale. Yet, biomass preprocessing operations could be decentralized by moving the preprocessing operations to distributed biomass preprocessing centers, also known as “depots” located near biomass sources. We present a comparative case study with multiple biomass resources to analyze biorefinery feedstock supply logistics designs having distributed depots and a primary depot co-located with the biorefinery. A mixed-integer linear programming model was developed to simultaneously optimize feedstock sourcing decisions, and optimal preprocessing depot locations and size, utilizing biomass resources from agricultural residue, energy and municipal solid waste to meet carbohydrate specifications and feedstock demand for a biochemical conversion process. Findings from a case study in the US showed that a biorefinery could increase its feedstock supply draw area and supply volume by 57.3%, 177.4% respectively without increasing the feedstock delivered cost by adopting distributed depot-in the feedstock supply chain design. A distributed-depot-based supply chain can be more economical by selecting optimal mix of biomass resource, optimal siting and depot scales during feedstock supply chain design. The results from this study indicate that a biorefinery can utilize dynamic blending to meet the feedstock quality specifications as well as larger supply radius in the distributed depot-based supply chain design to access more available biomass to handle potential feedstock supply uncertainty.

09 BIOMASS FUELS↗

DOE OSTI2026

Optimization techniques in self-similar compressible flow

We investigate the one-dimensional (1D) inviscid compressible flow equations for an ideal gas through the lens of optimization techniques. It is the case that, to our knowledge, optimization analysis applied to the so-called “linear velocity” solutions of the Euler compressible flow equations has not been previously conducted. Through both gradient-based and variational techniques, new variants of well-studied flow scenarios, i.e., self-similar, 1D, linear velocity solution class to idealized inviscid compressible flow equations, are determined, as encoded in both the kinematic and thermodynamic properties of this self-similar solution class. With the kinematics of the said solutions being driven by a self-similar “scale radius” and the thermodynamics being driven separately through the appearance of an arbitrary function, a myriad of new solution classes is possible. Acting as a guide to more realistic physical circumstances as well as discovery, it is the hope that the presented cases serve as the framework for future investigations into the intersection of self-similarity and optimization techniques. Fields of study that may find this work to be of interest include aerodynamic design, flow control, inertial confinement fusion, physics-informed neural networks, and other related areas of interest.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2021

Evaluation of Time-Series Gap-Filling Methods for Solar Irradiance Applications

A complete solar resource data set is essential for any stage of a solar energy project - from feasibility studies to daily operations. But measured or modeled solar resource data are prone to data gaps and data quality issues. To mitigate these issues, a data imputation process should be implemented to obtain a complete and reliable temporal and spatial data series. This study focused on imputing temporal scales by applying random and artificial data gaps and then implementing eight imputation methods, including the Kalman filtering and smoothing and stine interpolations. These methods were implemented on 1-minute to half hourly irradiance data for 1 year using a few locations from the National Solar Radiation Database (NSRDB) and ground measurement data set. The results demonstrated that some of the simpler methods, such as the stine and linear interpolation methods, were the relatively best models based on the statistical metrics for imputing NSRDB and ground measurement data, respectively.

14 SOLAR ENERGY↗

DOE OSTI2022

Dark energy survey year 3 results: cosmological constraints from the analysis of cosmic shear in harmonic space

ABSTRACT We present cosmological constraints from the analysis of angular power spectra of cosmic shear maps based on data from the first three years of observations by the Dark Energy Survey (DES Y3). Our measurements are based on the pseudo-Cℓ method and complement the analysis of the two-point correlation functions in real space, as the two estimators are known to compress and select Gaussian information in different ways, due to scale cuts. They may also be differently affected by systematic effects and theoretical uncertainties, making this analysis an important cross-check. Using the same fiducial Lambda cold dark matter model as in the DES Y3 real-space analysis, we find ${S_8 \equiv \sigma _8 \sqrt{\Omega _{\rm m}/0.3} = 0.793^{+0.038}_{-0.025}}$, which further improves to S8 = 0.784 ± 0.026 when including shear ratios. This result is within expected statistical fluctuations from the real-space constraint, and in agreement with DES Y3 analyses of non-Gaussian statistics, but favours a slightly higher value of S8, which reduces the tension with the Planck 2018 constraints from 2.3σ in the real space analysis to 1.5σ here. We explore less conservative intrinsic alignments models than the one adopted in our fiducial analysis, finding no clear preference for a more complex model. We also include small scales, using an increased Fourier mode cut-off up to $k_{\rm max}={5}\, {h}\, {\rm Mpc}^{-1}$, which allows to constrain baryonic feedback while leaving cosmological constraints essentially unchanged. Finally, we present an approximate reconstruction of the linear matter power spectrum at present time, found to be about 20 per cent lower than predicted by Planck 2018, as reflected by the lower S8 value.

79 ASTRONOMY AND ASTROPHYSICS↗